GENERAL INFO

Title: 000096770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -835.784816365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5545 -0.5468 2.3248 4.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3390 -99.9683 -109.5811 -1.1252 -2.1686 -0.0174

JOB |

Energies

Energy Value Units
SCF Done: -835.784832349 Eh
Zero-point correction 0.220627 Eh
Thermal correction to Energy 0.236981 Eh
Thermal correction to Enthalpy 0.237925 Eh
Thermal correction to Gibbs Free Energy 0.172618 Eh
Sum of electronic and zero-point Energies -835.564205 Eh
Sum of electronic and thermal Energies -835.547851 Eh
Sum of electronic and thermal Enthalpies -835.546907 Eh
Sum of electronic and thermal Free Energies -835.612215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6838 -2.1812 0.0935 4.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2619 -108.5033 -100.5933 4.9944 -0.8878 2.0158

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